benzotriazol-1-yl 4-[5-[4-(4-phenylmethoxypiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate

C33H28N6O3S — CID 20655256

IUPACbenzotriazol-1-yl 4-[5-[4-(4-phenylmethoxypiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate
SMILESO=C(On1nnc2ccccc21)c1ccc(-c2nnc(-c3ccc(N4CCC(OCc5ccccc5)CC4)cc3)s2)cc1
InChIInChI=1S/C33H28N6O3S/c40-33(42-39-30-9-5-4-8-29(30)34-37-39)26-12-10-24(11-13-26)31-35-36-32(43-31)25-14-16-27(17-15-25)38-20-18-28(19-21-38)41-22-23-6-2-1-3-7-23/h1-17,28H,18-22H2
InChIKeyKZMPFSIPFDGDLI-UHFFFAOYSA-N
MW588.69 g/mol
LogP6.07
Rot. Bonds8

About benzotriazol-1-yl 4-[5-[4-(4-phenylmethoxypiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate

benzotriazol-1-yl 4-[5-[4-(4-phenylmethoxypiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate (PubChem CID 20655256) has the molecular formula C33H28N6O3S and a molecular weight of 588.69 g/mol. Its IUPAC name is benzotriazol-1-yl 4-[5-[4-(4-phenylmethoxypiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate.

Molecular Properties

Compound Namebenzotriazol-1-yl 4-[5-[4-(4-phenylmethoxypiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate
PubChem CID20655256
Molecular FormulaC33H28N6O3S
Molecular Weight588.69 g/mol
Exact Mass588.19
IUPAC Namebenzotriazol-1-yl 4-[5-[4-(4-phenylmethoxypiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate
SMILESO=C(On1nnc2ccccc21)c1ccc(-c2nnc(-c3ccc(N4CCC(OCc5ccccc5)CC4)cc3)s2)cc1
InChIInChI=1S/C33H28N6O3S/c40-33(42-39-30-9-5-4-8-29(30)34-37-39)26-12-10-24(11-13-26)31-35-36-32(43-31)25-14-16-27(17-15-25)38-20-18-28(19-21-38)41-22-23-6-2-1-3-7-23/h1-17,28H,18-22H2
InChIKeyKZMPFSIPFDGDLI-UHFFFAOYSA-N
XLogP6.07
TPSA95.26 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.69
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ester_of_HOBT', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl 4-[5-[4-(4-phenylmethoxypiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate?
The IUPAC name of benzotriazol-1-yl 4-[5-[4-(4-phenylmethoxypiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate (CID 20655256) is benzotriazol-1-yl 4-[5-[4-(4-phenylmethoxypiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate.
What is the SMILES notation for benzotriazol-1-yl 4-[5-[4-(4-phenylmethoxypiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate?
The canonical SMILES for benzotriazol-1-yl 4-[5-[4-(4-phenylmethoxypiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate is O=C(On1nnc2ccccc21)c1ccc(-c2nnc(-c3ccc(N4CCC(OCc5ccccc5)CC4)cc3)s2)cc1.
What is the InChIKey of benzotriazol-1-yl 4-[5-[4-(4-phenylmethoxypiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate?
The InChIKey is KZMPFSIPFDGDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N6O3S/c40-33(42-39-30-9-5-4-8-29(30)34-37-39)26-12-10-24(11-13-26)31-35-36-32(43-31)25-14-16-27(17-15-25)38-20-18-28(19-21-38)41-22-23-6-2-1-3-7-23/h1-17,28H,18-22H2.
What are the key properties of benzotriazol-1-yl 4-[5-[4-(4-phenylmethoxypiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate?
benzotriazol-1-yl 4-[5-[4-(4-phenylmethoxypiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate has a molecular weight of 588.69 g/mol, XLogP of 6.07, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl 4-[5-[4-(4-phenylmethoxypiperidin-1-yl)phenyl]-1,3,4-thiadiazol-2-yl]benzoate is sourced from PubChem (CID 20655256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).